ReactionMechanismGenerator / ReactionMechanismGenerator/ARC
Failed to using G4 calculate the thermochemsitry
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- Dominant language
- Python
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Description
Describe what you are trying to achieve
A clear and concise description of what you want to achieve.
I would like to use G4 or cbs-apno calculate the thermo data, however when I generated the output file, It appeared
"Missing Arkane atom energy corrections for LevelOfTheory(method='g4',software='gaussian')
(If you did not mean to compute thermo, set the compute_thermo argument to False to avoid this error.)"
So, can I use these composite method to calculate thermo data? What option should I change?
Describe methods you have considered
Describe alternative methods you've considered.
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Research direction
No source file or test is named in the issue. Start by reproducing the thermochemistry calculation with G4 or CBS-APNO and trace the reported missing Arkane atom energy correction; done means determining whether these methods are supported and documenting or correcting the required option.
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Assessment
- Tech stack
- python
- Domain
- tooling
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 35/100